5-(Imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Introduction

CAS No. :	106730-54-5	MDL No. :	MFCD25541649
Formula :	C14H10N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPAWFIIYTJQOKW-UHFFFAOYSA-N
M.W :	250.26	Pubchem ID :	4593
Synonyms :	Loprinone	Chemical Name :	5-(Imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.93
TPSA :	73.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.335 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.509 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00606 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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